3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one

C15H22O3 — CID 162957513

IUPAC3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CC[C@@H](O)/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H22O3/c1-11(2)7-8-14(16)12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9,14,16H,4,6,8,10H2,1-3H3/b12-5+/t14-/m1/s1
InChIKeyHJPSBDPCOCVCKE-IMBBRHANSA-N
MW250.34 g/mol
LogP2.91
Rot. Bonds6

About 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one

3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (PubChem CID 162957513) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
PubChem CID162957513
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CC[C@@H](O)/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H22O3/c1-11(2)7-8-14(16)12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9,14,16H,4,6,8,10H2,1-3H3/b12-5+/t14-/m1/s1
InChIKeyHJPSBDPCOCVCKE-IMBBRHANSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (CID 162957513) is 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is CC(C)=CC[C@@H](O)/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The InChIKey is HJPSBDPCOCVCKE-IMBBRHANSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)7-8-14(16)12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9,14,16H,4,6,8,10H2,1-3H3/b12-5+/t14-/m1/s1.
What are the key properties of 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one has a molecular weight of 250.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 162957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).